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	hartrees
Energy at 0K	-474.352453
Energy at 298.15K	-474.354719
HF Energy	-474.352453
Nuclear repulsion energy	55.619674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3661	61.75
2	A	2534	2534	13.74
3	A	1152	1152	38.18
4	A	949	949	0.70
5	A	725	725	45.43
6	A	456	456	67.23

Atom	x (Å)	y (Å)	z (Å)
S1	-0.596	-0.091	0.008
O2	1.120	0.025	-0.119
H3	-0.872	1.257	0.025
H4	1.449	0.004	0.801

	S1	O2	H3	H4
S1		1.7244	1.3758	2.1954
O2	1.7244		2.3468	0.9771
H3	1.3758	2.3468		2.7493
H4	2.1954	0.9771	2.7493

Number	Element	Mulliken
1	S	0.102
2	O	-0.464
3	H	0.151
4	H	0.211

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.013	0.729	1.361	1.544
CHELPG
AIM
ESP

	x	y	z
x	5.200	-0.181	0.070
y	-0.181	4.283	0.007
z	0.070	0.007	4.300

<r²>	33.009
(<r²>)^1/2	5.745